OptiLCMS Tool for CentWave Parameter Optimization (Work in Progress)

[DamienCode404]

Addition of OptiLCMS Tool for CentWave Parameter Optimization

Description

This PR introduces a new Galaxy tool called OptiLCMS, designed to automate the optimization of parameters for the CentWave algorithm. CentWave is a widely used method for peak detection and extraction in LC-MS data.

The tool utilizes the following core functions from the R package OptiLCMS:

1. PerformROIExtraction(): Identifies regions of interest (ROIs) in the LC-MS data for further analysis.
2. SetPeakParam(): Configures the initial parameters for the CentWave algorithm.
3. PerformParamsOptimization(): Executes the optimization process to refine the CentWave parameters based on the input dataset.

FOR CONTRIBUTOR:

• - I have read the CONTRIBUTING.md document and this tool is appropriate for the tools-iuc repo.
• - License permits unrestricted use (educational + commercial)
• - This PR adds a new tool or tool collection
• - This PR updates an existing tool or tool collection
• - This PR does something else (explain below)

[DamienCode404]

The OptiLCMS package is currently available exclusively through this GitHub repository. I am currently working on creating a Conda recipe to make the package accessible and ensure the integration into Galaxy requirements.